4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol

C14H23BrN2O — CID 114062857

IUPAC4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol
SMILESCCNCc1ccc(N(C)CCC(C)O)c(Br)c1
InChIInChI=1S/C14H23BrN2O/c1-4-16-10-12-5-6-14(13(15)9-12)17(3)8-7-11(2)18/h5-6,9,11,16,18H,4,7-8,10H2,1-3H3
InChIKeyUIANMSVKUCYGKM-UHFFFAOYSA-N
MW315.26 g/mol
LogP2.77
Rot. Bonds7

About 4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol

4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol (PubChem CID 114062857) has the molecular formula C14H23BrN2O and a molecular weight of 315.26 g/mol. Its IUPAC name is 4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol.

Molecular Properties

Compound Name4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol
PubChem CID114062857
Molecular FormulaC14H23BrN2O
Molecular Weight315.26 g/mol
Exact Mass314.10
IUPAC Name4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol
SMILESCCNCc1ccc(N(C)CCC(C)O)c(Br)c1
InChIInChI=1S/C14H23BrN2O/c1-4-16-10-12-5-6-14(13(15)9-12)17(3)8-7-11(2)18/h5-6,9,11,16,18H,4,7-8,10H2,1-3H3
InChIKeyUIANMSVKUCYGKM-UHFFFAOYSA-N
XLogP2.77
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-butyl-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 114062678
2-bromo-4-[(2-methoxyethylamino)methyl]-N-methyl-N-propylaniline
CID 114062703
N-[(3,4-dibromophenyl)methyl]ethanamine
CID 115692981
4-bromo-2-(ethylaminomethyl)-N-methyl-N-(3-methylbutyl)aniline
CID 114061769
2-chloro-4-(ethylaminomethyl)-N-methyl-N-propan-2-ylaniline
CID 81149614
2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline
CID 114062692
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
N'-[4-(2-aminopropyl)-2-bromophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 114063003
N-butyl-2-chloro-4-(ethylaminomethyl)-N-methylaniline
CID 81149132
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
N-butan-2-yl-4-(ethylaminomethyl)-N,2-dimethylaniline
CID 62121015
[3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol
CID 114062387

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol?
The IUPAC name of 4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol (CID 114062857) is 4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol.
What is the SMILES notation for 4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol?
The canonical SMILES for 4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol is CCNCc1ccc(N(C)CCC(C)O)c(Br)c1.
What is the InChIKey of 4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol?
The InChIKey is UIANMSVKUCYGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-4-16-10-12-5-6-14(13(15)9-12)17(3)8-7-11(2)18/h5-6,9,11,16,18H,4,7-8,10H2,1-3H3.
What are the key properties of 4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol?
4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol has a molecular weight of 315.26 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol is sourced from PubChem (CID 114062857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).